CID 167669950

C50H59ClFIN10O4 — CID 167669950

IUPAC—
SMILESCc1cnc2nc(C3(c4ccc5c(n4)CCCN5)CCC3)[nH]c2c1.Cc1cnc2nc(C3(c4ccc5c(n4)CCCN5C(=O)C4CCCCO4)CCC3)[nH]c2c1.FI.O=C(Cl)C1CCCCO1
InChIInChI=1S/C25H29N5O2.C19H21N5.C6H9ClO2.FI/c1-16-14-18-22(26-15-16)29-24(28-18)25(10-5-11-25)21-9-8-19-17(27-21)6-4-12-30(19)23(31)20-7-2-3-13-32-20;1-12-10-15-17(21-11-12)24-18(23-15)19(7-3-8-19)16-6-5-13-14(22-16)4-2-9-20-13;7-6(8)5-3-1-2-4-9-5;1-2/h8-9,14-15,20H,2-7,10-13H2,1H3,(H,26,28,29);5-6,10-11,20H,2-4,7-9H2,1H3,(H,21,23,24);5H,1-4H2;
InChIKeyTYMSFHVEXDOQDG-UHFFFAOYSA-N
MW1045.44 g/mol
LogP10.10
Rot. Bonds6

About CID 167669950

CID 167669950 (PubChem CID 167669950) has the molecular formula C50H59ClFIN10O4 and a molecular weight of 1045.44 g/mol.

Molecular Properties

Compound NameCID 167669950
PubChem CID167669950
Molecular FormulaC50H59ClFIN10O4
Molecular Weight1045.44 g/mol
Exact Mass1044.34
IUPAC Name—
SMILESCc1cnc2nc(C3(c4ccc5c(n4)CCCN5)CCC3)[nH]c2c1.Cc1cnc2nc(C3(c4ccc5c(n4)CCCN5C(=O)C4CCCCO4)CCC3)[nH]c2c1.FI.O=C(Cl)C1CCCCO1
InChIInChI=1S/C25H29N5O2.C19H21N5.C6H9ClO2.FI/c1-16-14-18-22(26-15-16)29-24(28-18)25(10-5-11-25)21-9-8-19-17(27-21)6-4-12-30(19)23(31)20-7-2-3-13-32-20;1-12-10-15-17(21-11-12)24-18(23-15)19(7-3-8-19)16-6-5-13-14(22-16)4-2-9-20-13;7-6(8)5-3-1-2-4-9-5;1-2/h8-9,14-15,20H,2-7,10-13H2,1H3,(H,26,28,29);5-6,10-11,20H,2-4,7-9H2,1H3,(H,21,23,24);5H,1-4H2;
InChIKeyTYMSFHVEXDOQDG-UHFFFAOYSA-N
XLogP10.10
TPSA176.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.44
LogP ≤ 510.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167669950?
The IUPAC name of CID 167669950 (CID 167669950) is not available.
What is the SMILES notation for CID 167669950?
The canonical SMILES for CID 167669950 is Cc1cnc2nc(C3(c4ccc5c(n4)CCCN5)CCC3)[nH]c2c1.Cc1cnc2nc(C3(c4ccc5c(n4)CCCN5C(=O)C4CCCCO4)CCC3)[nH]c2c1.FI.O=C(Cl)C1CCCCO1.
What is the InChIKey of CID 167669950?
The InChIKey is TYMSFHVEXDOQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2.C19H21N5.C6H9ClO2.FI/c1-16-14-18-22(26-15-16)29-24(28-18)25(10-5-11-25)21-9-8-19-17(27-21)6-4-12-30(19)23(31)20-7-2-3-13-32-20;1-12-10-15-17(21-11-12)24-18(23-15)19(7-3-8-19)16-6-5-13-14(22-16)4-2-9-20-13;7-6(8)5-3-1-2-4-9-5;1-2/h8-9,14-15,20H,2-7,10-13H2,1H3,(H,26,28,29);5-6,10-11,20H,2-4,7-9H2,1H3,(H,21,23,24);5H,1-4H2;.
What are the key properties of CID 167669950?
CID 167669950 has a molecular weight of 1045.44 g/mol, XLogP of 10.10, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167669950 is sourced from PubChem (CID 167669950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).